The Molecular Simulation Group


Dario De Vecchis' poster about MD simulations of P-glycoprotein won the 1st prize at the legendary Hünfeld Workshop on Computer Simulation and Theory of Macromolecules in 2024.

Check out the 2024 edition of the Protein Dynamics Workshop in beautiful Les Houches.

CECAM Flagship Workshop on Machine Learning Potentials: From Interfaces to Solution at RUB in August 2024.

Press release about our Nature Communications paper on a tuberculosis bacterial transporter protein.

Press release about our paper in Nature Communications on the molecular driving forces behind the formation of biomolecular condensates of an intrinsically disordered protein domain.

Dario De Vecchis won the Lecture Award at the 9th FEBS Special Meeting ATP-Binding Cassette Proteins: From Multidrug Resistance to Genetic Diseases 2023

Who we are and what we do

We investigate link between structure, dynamics, and function of biomolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems at the atomic level, mostly using molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.


The Molecular Simulation group at RUB.